>compound 3-Methylxanthine_3-Methylxanthine
#instrument UPLC Q-Tof Premier, Waters
>formula C6H6N4O2
#smiles O=C(N1)N(C)c(n2)c(nc2)C(=O)1
#RECORD LC-ESI-QTOF_train_data/PR100415.txt;LC-ESI-QTOF_train_data/PR100871.txt
>charge 1
>ionization [M+H]+
>parentmass 167.05687

>collision 5-60
69.0459 61.5
94.0422 43.55
96.0565 137.3
123.0682 60.62
124.0517 445.7
133.0145 29.55
149.0473 219.2
167.0569 903.6

>collision 5-60
79.0185 46.03
94.0422 94.24
122.0361 392.6
147.8946 34.17
149.01 35.98
150.0186 193.7
164.8959 71.99
165.0413 1134.0

